methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C27H22ClN3O4S — CID 100516188

About methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100516188) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100516188
• Molecular Formula: C27H22ClN3O4S
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.10
• IUPAC Name: methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)o1
• InChI: InChI=1S/C27H22ClN3O4S/c1-33-22-11-10-16(15-19(22)28)31-25(24(30-27(31)36)20-9-5-6-14-29-20)23-13-12-21(35-23)17-7-3-4-8-18(17)26(32)34-2/h3-15,24-25H,1-2H3,(H,30,36)/t24-,25+/m1/s1
• InChIKey: PZHOYPWEFNSUTA-RPBOFIJWSA-N
• XLogP: 5.97
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100516188) is methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)o1.

What is the InChIKey of methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is PZHOYPWEFNSUTA-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-33-22-11-10-16(15-19(22)28)31-25(24(30-27(31)36)20-9-5-6-14-29-20)23-13-12-21(35-23)17-7-3-4-8-18(17)26(32)34-2/h3-15,24-25H,1-2H3,(H,30,36)/t24-,25+/m1/s1.

What are the key properties of methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 520.01 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100516188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).